Materials Data on Sr3(GaO3)2 by Materials Project

doi:10.17188/1208158

Title: Materials Data on Sr3(GaO3)2 by Materials Project

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Abstract

Sr3Ga2O6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sr–O bond lengths are 2.50 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sr–O bond lengths are 2.54 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. There are three shorter (2.48 Å) and three longer (2.53 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.64 Å) and three longer (2.67 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread ofmore »« less

Authors:: The Materials Project

Publication Date:: Wed Feb 19 00:00:00 EST 2014

Other Number(s):: mp-4446

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Sr3(GaO3)2; Ga-O-Sr

OSTI Identifier:: 1208158

DOI:: https://doi.org/10.17188/1208158

Citation Formats


                    The Materials Project. Materials Data on Sr3(GaO3)2 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1208158.

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                    The Materials Project. Materials Data on Sr3(GaO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208158

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                    The Materials Project. 2014.  
"Materials Data on Sr3(GaO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208158.  https://www.osti.gov/servlets/purl/1208158. Pub date:Wed Feb 19 00:00:00 EST 2014

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@article{osti_1208158,

  title        = {Materials Data on Sr3(GaO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3Ga2O6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sr–O bond lengths are 2.50 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sr–O bond lengths are 2.54 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. There are three shorter (2.48 Å) and three longer (2.53 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.64 Å) and three longer (2.67 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.19 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two SrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ga3+ atom.},

  doi          = {10.17188/1208158},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Feb 19 00:00:00 EST 2014},

  month        = {Wed Feb 19 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.17188/1208158

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